General Information of the Compound
Compound ID
CP0164285
Compound Name
(1R,2R)-1-[8-(3-chloro-2-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
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Structure
Formula
C22H24ClN3O2
Molecular Weight
397.906
Canonical SMILES
Cc1c(Cl)cccc1Oc1cccn2c(nnc12)[C@]12CCC(C[C@H]1O)C2(C)C
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InChI
InChI=1S/C22H24ClN3O2/c1-13-15(23)6-4-7-16(13)28-17-8-5-11-26-19(17)24-25-20(26)22-10-9-14(12-18(22)27)21(22,2)3/h4-8,11,14,18,27H,9-10,12H2,1-3H3/t14?,18-,22+/m1/s1
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InChIKey
HDTFLZKXPWINMP-NKEUZDSBSA-N
Physicochemical Property
logP
4.92202
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
59.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56679929
ChEMBL ID
CHEMBL1800120
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 8.2 nM
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